(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-14-hydroxy-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 8622eb1b-a870-4a92-9ce2-7f08cd4d9f65 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-14-hydroxy-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1CCC(O1)(C)C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1CCC(O1)(C)C)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O |
| InChI | InChI=1S/C42H70O14/c1-20(22-9-11-37(2,3)56-22)28-21(45)15-40(6)26-8-7-25-38(4,19-52-35-33(50)31(48)29(46)23(16-43)53-35)27(55-36-34(51)32(49)30(47)24(17-44)54-36)10-12-41(25)18-42(26,41)14-13-39(28,40)5/h20-36,43-51H,7-19H2,1-6H3/t20-,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,38+,39-,40+,41-,42+/m1/s1 |
| InChI Key | GYYLLXIKQCROMN-PBBATNOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O14 |
| Molecular Weight | 799.00 g/mol |
| Exact Mass | 798.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-14-hydroxy-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/017e2840-8645-11ee-988b-8b8444410466.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-14-hydroxy-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.79% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.15% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.13% | 92.86% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.73% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.45% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.49% | 97.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.67% | 96.21% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.14% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.92% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.32% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.28% | 96.77% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.91% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.33% | 98.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.22% | 95.83% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.18% | 82.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.16% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.12% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.49% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.72% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.70% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.63% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.59% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Thalictrum minus |
| PubChem | 162940021 |
| LOTUS | LTS0101906 |
| wikiData | Q105024250 |